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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models.
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Interpretation of ensembles created by multiple iterative rebuilding of macromolecular models.

机译：乐团由多个解释大分子的迭代重建模型。

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摘要

Automation of iterative model building, density modification and refinement in macromolecular crystallography has made it feasible to carry out this entire process multiple times. By using different random seeds in the process, a number of different models compatible with experimental data can be created. Sets of models were generated in this way using real data for ten protein structures from the Protein Data Bank and using synthetic data generated at various resolutions. Most of the heterogeneity among models produced in this way is in the side chains and loops on the protein surface. Possible interpretations of the variation among models created by repetitive rebuilding were investigated. Synthetic data were created in which a crystal structure was modelled as the average of a set of ;perfect' structures and the range of models obtained by rebuilding a single starting model was examined. The standard deviations of coordinates in models obtained by repetitive rebuilding at high resolution are small, while those obtained for the same synthetic crystal structure at low resolution are large, so that the diversity within a group of models cannot generally be a quantitative reflection of the actual structures in a crystal. Instead, the group of structures obtained by repetitive rebuilding reflects the precision of the models, and the standard deviation of coordinates of these structures is a lower bound estimate of the uncertainty in coordinates of the individual models.
机译：迭代模型建立的自动化,密度在高分子改性和细化结晶学使其可行的执行整个过程很多次了。不同的随机种子在这个过程中,一个数字不同的模型符合实验数据可以被创建。为十生成以这种方式使用真实的数据蛋白质结构的蛋白质数据银行使用合成数据生成的不同决议。模型以这种方式产生的侧链在蛋白质表面和循环。的解释模型之间的差异由重复的重建调查。晶体结构是模仿的一组的平均;完美的结构和通过重建一个范围的模型模型检查开始。在模型通过坐标偏差重复的以高分辨率重建小,而获得相同的合成晶体结构在低分辨率大,因此,在一群的多样性模型通常不能定量反映实际结构的晶体。相反,得到的结构重复的重建反映了精度的模型,和标准差这些结构的坐标是一个下界估计的不确定性的坐标单个模型。

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